LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
  using 1 OpenMP thread(s) per MPI task
# ReaxFF potential for TATB system

units           real

atom_style      charge
read_data       data.tatb
Reading data file ...
  triclinic box = (0 0 0) to (13.624 17.114915 15.182639) with tilt (-5.7531563 -6.325466 7.4257288)
WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:221)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  384 atoms
  read_data CPU = 0.001 seconds

pair_style      reaxff control.reax_c.tatb
WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99)
WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114)
WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99)
pair_coeff      * * ffield.reax C H O N
Reading potential file ffield.reax with DATE: 2010-02-19

compute reax all pair reaxff

variable eb      equal c_reax[1]
variable ea      equal c_reax[2]
variable elp     equal c_reax[3]
variable emol    equal c_reax[4]
variable ev      equal c_reax[5]
variable epen    equal c_reax[6]
variable ecoa    equal c_reax[7]
variable ehb     equal c_reax[8]
variable et      equal c_reax[9]
variable eco     equal c_reax[10]
variable ew      equal c_reax[11]
variable ep      equal c_reax[12]
variable efi     equal c_reax[13]
variable eqeq    equal c_reax[14]

neighbor        2.5 bin
neigh_modify    delay 0 every 5 check no

fix             1 all nve
fix             2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff
fix             4 all reaxff/bonds 5 bonds.reaxff
variable nqeq   equal f_2

thermo          5
thermo_style    custom step temp epair etotal press                 v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa                 v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq

timestep        0.0625

#dump           1 all custom 100 dump.reaxff.tatb id type q x y z

#dump           2 all image 5 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    2 pad 3

#dump           3 all movie 5 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    3 pad 3

fix             3 all reaxff/species 1 5 5 species.tatb

run             25

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- pair reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 number =  {4--5},
 pages =   {245--259}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update: every = 5 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12.5
  ghost atom cutoff = 12.5
  binsize = 6.25, bins = 5 4 3
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/ghost/newtoff
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/shielded, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 95.02 | 95.02 | 95.02 Mbytes
   Step          Temp          E_pair         TotEng         Press           v_eb           v_ea          v_elp          v_emol          v_ev          v_epen         v_ecoa         v_ehb           v_et          v_eco           v_ew           v_ep          v_efi          v_eqeq         v_nqeq    
         0   0             -44760.998     -44760.998      7827.7867     -61120.591      486.4378       4.7236377      0              1574.1033      20.788929     -279.51642     -1556.4696      252.57147     -655.84699      18862.412     -8740.6397      0              6391.0277      31           
         5   0.61603966    -44761.698     -44760.994      8934.6345     -61118.769      486.81263      4.7234094      0              1573.9241      20.768834     -278.24084     -1557.6713      252.64377     -655.74435      18859.379     -8738.1911      0              6388.6671      9            
        10   2.3525551     -44763.227     -44760.541      12288.585     -61113.174      487.82738      4.7226863      0              1573.411       20.705939     -274.50357     -1560.7569      252.85309     -655.44063      18850.391     -8730.9762      0              6381.7139      10           
        15   4.9013353     -44766.36      -44760.764      17716.927     -61103.434      489.14721      4.7213644      0              1572.6349      20.593139     -268.56847     -1566.3829      252.95174     -654.96611      18835.777     -8719.2618      0              6370.428       9            
        20   7.8294728     -44769.686     -44760.747      25205.533     -61089.006      490.21314      4.719302       0              1571.7022      20.420943     -260.85564     -1573.7378      253.3539      -654.31623      18816.07      -8703.5246      0              6355.2758      9            
        25   10.697909     -44772.904     -44760.691      34232.903     -61069.308      490.25887      4.7163736      0              1570.7397      20.181346     -251.91376     -1582.3261      253.82253     -653.53184      18791.975     -8684.3314      0              6336.8122      9            
Loop time of 0.788795 on 4 procs for 25 steps with 384 atoms

Performance: 0.171 ns/day, 140.230 hours/ns, 31.694 timesteps/s, 12.170 katom-step/s
99.3% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.56139    | 0.56526    | 0.56947    |   0.5 | 71.66
Neigh   | 0.10336    | 0.10367    | 0.10413    |   0.1 | 13.14
Comm    | 0.0032435  | 0.0074406  | 0.011341   |   4.5 |  0.94
Output  | 0.00018108 | 0.0012272  | 0.0015806  |   1.7 |  0.16
Modify  | 0.11024    | 0.11106    | 0.11251    |   0.3 | 14.08
Other   |            | 0.0001416  |            |       |  0.02

Nlocal:             96 ave          96 max          96 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:           5118 ave        5118 max        5118 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:          79754 ave       79754 max       79754 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:        84076 ave       84076 max       84076 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336304
Ave neighs/atom = 875.79167
Neighbor list builds = 5
Dangerous builds not checked
Total wall time: 0:00:00
